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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:56:21 UTC

Update Date

2022-03-07 02:54:41 UTC

HMDB ID

HMDB0035893

Secondary Accession Numbers

HMDB35893

Metabolite Identification

Common Name

Elaterinide

Description

Elaterinide, also known as colocynthin or coloside a, belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Elaterinide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061308462D          

 51 55  0  0  0  0            999 V2000
   11.8344   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7762   -0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -1.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108   -1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063   -0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 18  1  1  0  0  0  0
 19 10  2  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  2  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 29  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 33 13  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 19  1  0  0  0  0
 34 31  1  0  0  0  0
 35  6  1  0  0  0  0
 35 15  1  0  0  0  0
 35 24  1  0  0  0  0
 36  7  1  0  0  0  0
 36 16  1  0  0  0  0
 36 30  1  0  0  0  0
 36 35  1  0  0  0  0
 37  8  1  0  0  0  0
 37 20  1  0  0  0  0
 37 24  1  0  0  0  0
 37 26  1  0  0  0  0
 38  9  1  0  0  0  0
 38 25  1  0  0  0  0
 38 30  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  2  0  0  0  0
 41 21  1  0  0  0  0
 42 25  2  0  0  0  0
 43 26  2  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 31  2  0  0  0  0
 48 38  1  0  0  0  0
 49 22  1  0  0  0  0
 49 32  1  0  0  0  0
 50 23  1  0  0  0  0
 50 32  1  0  0  0  0
 51 18  1  0  0  0  0
 51 33  1  0  0  0  0
M  END

HMDB0035893
     RDKit          3D
Elaterinide
105109  0  0  0  0  0  0  0  0999 V2000
    9.5442   -1.1874   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -1.9591   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -3.2056   -2.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969   -1.3286   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -2.0497   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871   -3.1004    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -2.6823   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -1.0805   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -1.5217    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.7555    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -1.4943    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.7128    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    1.3576    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    1.0522    3.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.3074    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    2.8263    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    3.5272    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    3.2849    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.1063   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    2.1039   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    2.1817   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    3.2142   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.7189    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.5758    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    1.0349   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.1360   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.7968   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.9244   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6860   -1.7838   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -2.9399   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -2.9441   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2455   -4.0857   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6424   -4.1382   -1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962   -1.7074   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5492   -1.6327   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450   -0.4365   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2378    0.5973   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170   -0.6720   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.1050   -2.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -0.3964    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -1.1763    2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    1.0006    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    1.8979    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    0.9752    3.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    0.8552   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    0.4210   -2.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.2517   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -1.1400    0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -0.2958    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.9897    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.9486    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -0.3504   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8316   -3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.7498   -4.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860   -4.0236   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2281   -3.3694   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -2.7574   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1367   -2.6406    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332    0.5759    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8321    1.9059    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.8479    3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.1023   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    3.0239    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    4.4494    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    3.4761    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    4.1712   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    2.4242   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    2.9307   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    1.1616   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    2.6080   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    4.0702    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    3.6930   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    3.2052    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.8532   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.5589   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -1.5084    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2566    1.8289    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.6094    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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  8  9  2  0
  9 10  1  0
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M  END


  Mrv0541 05061308462D          

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M  END
> <DATABASE_ID>
HMDB0035893

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+

> <INCHI_KEY>
QKEJRKXVLGOJMB-OUKQBFOZSA-N

> <FORMULA>
C38H54O13

> <MOLECULAR_WEIGHT>
718.8276

> <EXACT_MASS>
718.356441814

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
76.54239287155482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.1821819683333317

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.82184007132371

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.127820176701315

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883865699538827

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999994

> <JCHEM_REFRACTIVITY>
185.0251

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035893
     RDKit          3D
Elaterinide
105109  0  0  0  0  0  0  0  0999 V2000
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   -5.9391   -1.5084    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -3.2074    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0567   -3.9234   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8027   -5.0512   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0974   -3.4401   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7840   -1.7323   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8343   -0.7055   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393   -0.1431    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6259    1.3984   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    0.2782   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179   -0.4424   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    1.3313    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    2.7955    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    2.1069    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.0150    3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.8212    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    0.9648    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.4420   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.5481   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    1.1754   -2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -0.4715   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -1.1153    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.0175    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    1.8289    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.6094    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
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 22 23  1  0
 23 24  2  0
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  1 52  1  0
  1 53  1  0
  1 54  1  0
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 51103  1  0
 51104  1  0
 51105  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      22.091  -1.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.670   1.604   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.249  -1.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.342  -4.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.480  -3.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.506  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.099  -0.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.354   1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.934   0.289   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.729  -2.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.565  -1.559   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206  -1.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.828   1.926   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.199   0.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.675   1.450   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.841   1.721   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.833   0.544   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.459   0.078   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.883   0.710   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.245  -2.895   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      19.620  -2.775   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.814  -2.508   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.248   3.352   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.715  -0.270   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.668   2.627   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.364   3.169   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.667   1.655   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.349   0.815   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.310  -0.905   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.985  -0.133   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   33                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   11   19                                                       
CONECT   11   10   24                                                       
CONECT   12   13   25                                                       
CONECT   13   12   33                                                       
CONECT   14   20   22                                                       
CONECT   15   21   35                                                       
CONECT   16   26   36                                                       
CONECT   17   23   39                                                       
CONECT   18    1   40   51                                                  
CONECT   19   10   20   34                                                  
CONECT   20   14   19   37                                                  
CONECT   21   15   30   41                                                  
CONECT   22   14   31   49                                                  
CONECT   23   17   27   50                                                  
CONECT   24   11   35   37                                                  
CONECT   25   12   38   42                                                  
CONECT   26   16   37   43                                                  
CONECT   27   23   28   44                                                  
CONECT   28   27   29   45                                                  
CONECT   29   28   32   46                                                  
CONECT   30   21   36   38                                                  
CONECT   31   22   34   47                                                  
CONECT   32   29   49   50                                                  
CONECT   33    2    3   13   51                                             
CONECT   34    4    5   19   31                                             
CONECT   35    6   15   24   36                                             
CONECT   36    7   16   30   35                                             
CONECT   37    8   20   24   26                                             
CONECT   38    9   25   30   48                                             
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   21                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   31                                                            
CONECT   48   38                                                            
CONECT   49   22   32                                                       
CONECT   50   23   32                                                       
CONECT   51   18   33                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0035893
HETATM    1  C1  UNL     1       9.544  -1.187  -3.188  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.490  -1.959  -2.442  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.388  -3.206  -2.569  1.00  0.00           O  
HETATM    4  O2  UNL     1       7.597  -1.329  -1.591  1.00  0.00           O  
HETATM    5  C3  UNL     1       6.612  -2.050  -0.894  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.187  -3.100   0.029  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.592  -2.682  -1.798  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.862  -1.081  -0.004  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.127  -1.522   0.996  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.352  -0.755   1.933  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.766  -1.494   2.823  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.160   0.713   1.991  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.523   1.358   2.067  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.535   1.052   3.222  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.417   1.307   0.849  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.337   2.826   1.110  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.357   3.527   0.519  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.984   3.285   0.623  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.554   2.106  -0.223  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.473   2.104  -1.442  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.160   2.182  -0.700  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.728   3.214  -0.060  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.627   2.719   0.995  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.291   1.576   0.703  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.991   1.035  -0.624  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.811  -0.136  -0.922  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.535  -0.797  -0.037  1.00  0.00           C  
HETATM   28  O6  UNL     1      -4.301  -1.924  -0.420  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.686  -1.784  -0.348  1.00  0.00           C  
HETATM   30  O7  UNL     1      -6.322  -2.940  -0.743  1.00  0.00           O  
HETATM   31  C24 UNL     1      -7.670  -2.944  -0.564  1.00  0.00           C  
HETATM   32  C25 UNL     1      -8.245  -4.086  -1.404  1.00  0.00           C  
HETATM   33  O8  UNL     1      -9.642  -4.138  -1.259  1.00  0.00           O  
HETATM   34  C26 UNL     1      -8.396  -1.707  -0.929  1.00  0.00           C  
HETATM   35  O9  UNL     1      -9.549  -1.633  -0.113  1.00  0.00           O  
HETATM   36  C27 UNL     1      -7.645  -0.437  -0.746  1.00  0.00           C  
HETATM   37  O10 UNL     1      -8.238   0.597  -1.427  1.00  0.00           O  
HETATM   38  C28 UNL     1      -6.217  -0.672  -1.227  1.00  0.00           C  
HETATM   39  O11 UNL     1      -6.238  -1.105  -2.538  1.00  0.00           O  
HETATM   40  C29 UNL     1      -3.578  -0.396   1.364  1.00  0.00           C  
HETATM   41  O12 UNL     1      -3.903  -1.176   2.270  1.00  0.00           O  
HETATM   42  C30 UNL     1      -3.217   1.001   1.708  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.448   1.898   1.721  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.647   0.975   3.108  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.531   0.855  -0.919  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.469   0.421  -2.397  1.00  0.00           C  
HETATM   47  C35 UNL     1       0.123  -0.252  -0.191  1.00  0.00           C  
HETATM   48  O13 UNL     1      -0.540  -1.140   0.257  1.00  0.00           O  
HETATM   49  C36 UNL     1       1.619  -0.296   0.008  1.00  0.00           C  
HETATM   50  C37 UNL     1       1.955   0.990   0.703  1.00  0.00           C  
HETATM   51  C38 UNL     1       1.222   0.949   1.996  1.00  0.00           C  
HETATM   52  H1  UNL     1       9.836  -0.350  -2.530  1.00  0.00           H  
HETATM   53  H2  UNL     1      10.392  -1.832  -3.437  1.00  0.00           H  
HETATM   54  H3  UNL     1       9.030  -0.750  -4.066  1.00  0.00           H  
HETATM   55  H4  UNL     1       6.586  -4.024  -0.042  1.00  0.00           H  
HETATM   56  H5  UNL     1       7.242  -2.727   1.077  1.00  0.00           H  
HETATM   57  H6  UNL     1       8.228  -3.369  -0.244  1.00  0.00           H  
HETATM   58  H7  UNL     1       4.620  -2.757  -1.242  1.00  0.00           H  
HETATM   59  H8  UNL     1       5.914  -3.688  -2.124  1.00  0.00           H  
HETATM   60  H9  UNL     1       5.385  -2.001  -2.655  1.00  0.00           H  
HETATM   61  H10 UNL     1       5.930  -0.028  -0.163  1.00  0.00           H  
HETATM   62  H11 UNL     1       5.137  -2.641   1.088  1.00  0.00           H  
HETATM   63  H12 UNL     1       6.333   0.576   2.204  1.00  0.00           H  
HETATM   64  H13 UNL     1       5.659   1.999   2.977  1.00  0.00           H  
HETATM   65  H14 UNL     1       5.832   1.906   1.174  1.00  0.00           H  
HETATM   66  H15 UNL     1       4.251   0.848   3.905  1.00  0.00           H  
HETATM   67  H16 UNL     1       4.001   1.102  -0.053  1.00  0.00           H  
HETATM   68  H17 UNL     1       3.382   3.024   2.202  1.00  0.00           H  
HETATM   69  H18 UNL     1       4.045   4.449   0.315  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.340   3.476   1.494  1.00  0.00           H  
HETATM   71  H20 UNL     1       2.065   4.171  -0.047  1.00  0.00           H  
HETATM   72  H21 UNL     1       1.849   2.424  -2.343  1.00  0.00           H  
HETATM   73  H22 UNL     1       3.205   2.931  -1.355  1.00  0.00           H  
HETATM   74  H23 UNL     1       2.897   1.162  -1.725  1.00  0.00           H  
HETATM   75  H24 UNL     1       0.220   2.608  -1.764  1.00  0.00           H  
HETATM   76  H25 UNL     1      -0.098   4.070   0.243  1.00  0.00           H  
HETATM   77  H26 UNL     1      -1.447   3.693  -0.802  1.00  0.00           H  
HETATM   78  H27 UNL     1      -1.767   3.205   1.931  1.00  0.00           H  
HETATM   79  H28 UNL     1      -2.317   1.853  -1.354  1.00  0.00           H  
HETATM   80  H29 UNL     1      -2.880  -0.559  -1.945  1.00  0.00           H  
HETATM   81  H30 UNL     1      -5.939  -1.508   0.703  1.00  0.00           H  
HETATM   82  H31 UNL     1      -7.887  -3.207   0.495  1.00  0.00           H  
HETATM   83  H32 UNL     1      -8.057  -3.923  -2.485  1.00  0.00           H  
HETATM   84  H33 UNL     1      -7.803  -5.051  -1.135  1.00  0.00           H  
HETATM   85  H34 UNL     1     -10.097  -3.440  -1.783  1.00  0.00           H  
HETATM   86  H35 UNL     1      -8.784  -1.732  -1.983  1.00  0.00           H  
HETATM   87  H36 UNL     1      -9.834  -0.706  -0.007  1.00  0.00           H  
HETATM   88  H37 UNL     1      -7.539  -0.143   0.335  1.00  0.00           H  
HETATM   89  H38 UNL     1      -7.626   1.398  -1.357  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.679   0.278  -1.084  1.00  0.00           H  
HETATM   91  H40 UNL     1      -6.718  -0.442  -3.090  1.00  0.00           H  
HETATM   92  H41 UNL     1      -5.232   1.331   2.263  1.00  0.00           H  
HETATM   93  H42 UNL     1      -4.180   2.795   2.297  1.00  0.00           H  
HETATM   94  H43 UNL     1      -4.813   2.107   0.698  1.00  0.00           H  
HETATM   95  H44 UNL     1      -2.136  -0.015   3.264  1.00  0.00           H  
HETATM   96  H45 UNL     1      -2.022   1.821   3.373  1.00  0.00           H  
HETATM   97  H46 UNL     1      -3.512   0.965   3.811  1.00  0.00           H  
HETATM   98  H47 UNL     1       0.571   0.442  -2.773  1.00  0.00           H  
HETATM   99  H48 UNL     1      -0.932  -0.548  -2.549  1.00  0.00           H  
HETATM  100  H49 UNL     1      -1.038   1.175  -2.980  1.00  0.00           H  
HETATM  101  H50 UNL     1       2.105  -0.471  -0.950  1.00  0.00           H  
HETATM  102  H51 UNL     1       1.820  -1.115   0.744  1.00  0.00           H  
HETATM  103  H52 UNL     1       1.570   0.017   2.540  1.00  0.00           H  
HETATM  104  H53 UNL     1       1.257   1.829   2.625  1.00  0.00           H  
HETATM  105  H54 UNL     1       0.167   0.609   1.767  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   55   56   57
CONECT    7   58   59   60
CONECT    8    9    9   61
CONECT    9   10   62
CONECT   10   11   11   12
CONECT   12   13   14   15
CONECT   13   63   64   65
CONECT   14   66
CONECT   15   16   50   67
CONECT   16   17   18   68
CONECT   17   69
CONECT   18   19   70   71
CONECT   19   20   21   50
CONECT   20   72   73   74
CONECT   21   22   45   75
CONECT   22   23   76   77
CONECT   23   24   24   78
CONECT   24   25   42
CONECT   25   26   45   79
CONECT   26   27   27   80
CONECT   27   28   40
CONECT   28   29
CONECT   29   30   38   81
CONECT   30   31
CONECT   31   32   34   82
CONECT   32   33   83   84
CONECT   33   85
CONECT   34   35   36   86
CONECT   35   87
CONECT   36   37   38   88
CONECT   37   89
CONECT   38   39   90
CONECT   39   91
CONECT   40   41   41   42
CONECT   42   43   44
CONECT   43   92   93   94
CONECT   44   95   96   97
CONECT   45   46   47
CONECT   46   98   99  100
CONECT   47   48   48   49
CONECT   49   50  101  102
CONECT   50   51
CONECT   51  103  104  105
END

HMDB0035893
     RDKit          3D
Elaterinide
105109  0  0  0  0  0  0  0  0999 V2000
    9.5442   -1.1874   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903   -1.9591   -2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -3.2056   -2.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969   -1.3286   -1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -2.0497   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871   -3.1004    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -2.6823   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619   -1.0805   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271   -1.5217    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -0.7555    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -1.4943    2.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.7128    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    1.3576    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    1.0522    3.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    1.3074    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    2.8263    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    3.5272    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    3.2849    0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.1063   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    2.1039   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    2.1817   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    3.2142   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    2.7189    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    1.5758    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    1.0349   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -0.1360   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.7968   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.9244   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6860   -1.7838   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3220   -2.9399   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6702   -2.9441   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2455   -4.0857   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6424   -4.1382   -1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3962   -1.7074   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5492   -1.6327   -0.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450   -0.4365   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2378    0.5973   -1.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2170   -0.6720   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.1050   -2.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -0.3964    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -1.1763    2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    1.0006    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    1.8979    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    0.9752    3.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309    0.8552   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    0.4210   -2.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.2517   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -1.1400    0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -0.2958    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    0.9897    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.9486    1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -0.3504   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.8316   -3.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.7498   -4.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860   -4.0236   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421   -2.7268    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   -3.3694   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -2.7574   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -3.6877   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850   -2.0014   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303   -0.0276   -0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -2.6406    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332    0.5759    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592    1.9992    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321    1.9059    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.8479    3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.1023   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    3.0239    2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    4.4494    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    3.4761    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    4.1712   -0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    2.4242   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    2.9307   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    1.1616   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200    2.6080   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    4.0702    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    3.6930   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    3.2052    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.8532   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.5589   -1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -1.5084    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8874   -3.2074    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0567   -3.9234   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8027   -5.0512   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0974   -3.4401   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7840   -1.7323   -1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8343   -0.7055   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393   -0.1431    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6259    1.3984   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6792    0.2782   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179   -0.4424   -3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    1.3313    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    2.7955    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    2.1069    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.0150    3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.8212    3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    0.9648    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.4420   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.5481   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    1.1754   -2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -0.4715   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -1.1153    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695    0.0175    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    1.8289    2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.6094    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 25 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 15  1  0
 50 19  1  0
 45 21  1  0
 42 24  1  0
 38 29  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  6 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 25 79  1  0
 26 80  1  0
 29 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 49101  1  0
 49102  1  0
 51103  1  0
 51104  1  0
 51105  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Elaterin 2-D-glucopyranoside	HMDB
beta-Glucoside de la curcurbitaine (e)	HMDB
Colocynthin	HMDB
Coloside a	HMDB
Cucurbitacin e 2-O-beta-D-glucopyranoside	HMDB
Cucurbitacin e-2-O-glucoside	HMDB
CUEG	HMDB
Elaterin, 2-beta-glucopyranoside	HMDB
Gratiotoxin	HMDB
2-O-beta-D-Glycopyranosyl-cucurbitacin e	HMDB
(3E)-6-Hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetic acid	Generator
Elaterinide	MeSH

Chemical Formula

C₃₈H₅₄O₁₃

Average Molecular Weight

718.8276

Monoisotopic Molecular Weight

718.356441814

IUPAC Name

(3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate

Traditional Name

CAS Registry Number

1398-78-3

SMILES

CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+

InChI Key

QKEJRKXVLGOJMB-OUKQBFOZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035893)

Biofluid or Excreta

Urine (HMDB: HMDB0035893)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035893)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035893)

Source

Endogenous

Endogenous (HMDB: HMDB0035893)

Plant

Plant (HMDB: HMDB0035893)
Cucurbitaceae (HMDB: HMDB0035893)

Animal

Animal (HMDB: HMDB0035893)

Exogenous

Food

Food (HMDB: HMDB0035893)

Gourd

Watermelon (FooDB: FOOD00052)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035893)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035893)

Cellular process

Cell signaling (HMDB: HMDB0035893)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035893)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035893)

Nutrient

Nutrient (HMDB: HMDB0035893)

Molecular messenger

Signaling molecule (HMDB: HMDB0035893)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035893)

Emulsifier (HMDB: HMDB0035893)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	148 - 150 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.28	ALOGPS
logP	1.18	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	185.03 m³·mol⁻¹	ChemAxon
Polarizability	76.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	291.167	30932474
DeepCCS	[M+Na]+	266.055	30932474
AllCCS	[M+H]+	256.9	32859911
AllCCS	[M+H-H2O]+	256.4	32859911
AllCCS	[M+NH4]+	257.4	32859911
AllCCS	[M+Na]+	257.5	32859911
AllCCS	[M-H]-	250.0	32859911
AllCCS	[M+Na-2H]-	255.0	32859911
AllCCS	[M+HCOO]-	260.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elaterinide	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4229.4	Standard polar	33892256
Elaterinide	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C	4307.6	Standard non polar	33892256
Elaterinide	CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C	5066.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elaterinide GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 10V, Positive-QTOF	splash10-0zg0-0101094600-9d6563108d0ea06e8d42	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 20V, Positive-QTOF	splash10-0a4s-0403793100-3d51a4216af82b8bce4a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 40V, Positive-QTOF	splash10-0pb9-2609781000-25c06c7b5faea5bacc0d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 10V, Negative-QTOF	splash10-0aos-4900044300-c61b10c983514ff11bc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 20V, Negative-QTOF	splash10-0a4j-5900051000-1b76b9ba2125c4a3a80c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 40V, Negative-QTOF	splash10-0a4i-9202260000-ccaade6a2fb9d18e16c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 10V, Negative-QTOF	splash10-0a4i-0000009000-fac4f8d10e4df825fa9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 20V, Negative-QTOF	splash10-0a4i-9000001000-014cae764a2c87b486a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 40V, Negative-QTOF	splash10-0a4i-7000049000-47a67f9b96e1be79fa9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 10V, Positive-QTOF	splash10-052f-0100009000-273d675fd173e2165285	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 20V, Positive-QTOF	splash10-0005-9500025100-5a3e000228f590fce8fb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elaterinide 40V, Positive-QTOF	splash10-014r-9700320000-cf27fa4a9cf11b52d87b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014678

KNApSAcK ID

C00030029

Chemspider ID

4740095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5901827

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Elaterinide (HMDB0035893)

MOL for HMDB0035893 (Elaterinide)

3D MOL for HMDB0035893 (Elaterinide)

3D SDF for HMDB0035893 (Elaterinide)

3D-SDF for HMDB0035893 (Elaterinide)

PDB for HMDB0035893 (Elaterinide)

3D PDB for HMDB0035893 (Elaterinide)

SMILES for HMDB0035893 (Elaterinide)

INCHI for HMDB0035893 (Elaterinide)

Structure for HMDB0035893 (Elaterinide)

3D Structure for HMDB0035893 (Elaterinide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra